Home Features All Datasets Advanced search How to cite FAQ Contact

water-7-CH2

From Dataset: Water Clusters - updated

Dataset reference: Temelso, B., Archer, K.A., Shields, G. C. J. Phys. Chem. A, 115(43), 12034-12046 (2011)

Optimization level: MP2/aug-cc-pVDZ (Actually used RI-MP2, but the difference b/n RI-MP2 and MP2 binding energies was less than 0.06 kcal/mol for (H2O)n=2-36)

Tags: h-bond, water-cluster


Structure:

21

O         -2.57592        1.33839        0.79945
H         -2.29752        1.49919        1.70955
H         -2.76472        0.37589        0.76685
O          1.63168       -1.95671        0.47425
H          1.45328       -2.31841        1.35115
H          2.15768       -1.13481        0.64075
O         -2.76472       -1.41951        0.47775
H         -2.02202       -1.59051       -0.13935
H         -3.53192       -1.83951        0.07025
O          1.77918        2.31719       -0.47275
H          0.90188        1.98179       -0.79165
H          1.59368        3.19129       -0.10985
O         -0.62172        1.33879       -1.23855
H         -1.30952        1.44809       -0.54945
H         -0.55372        0.37119       -1.33285
O         -0.48372       -1.55731       -1.12405
H         -0.34442       -2.10371       -1.90745
H          0.30198       -1.73421       -0.54265
O          3.00498        0.33749        0.90635
H          3.90398        0.36909        0.55655
H          2.54168        1.08629        0.45575

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -54.23
MP2/aug-cc-pVDZ no -56.82
MP2/aug-cc-pVTZ no -56.35
MP2/aug-cc-pVQZ no -55.42
CCSD(T)/CBS/CBS no -53.87